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Sr2ZrUS6

Alexandria ALEX

Alex-ID: agm017393515 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2ZrUS6
Alex-ID
agm017393515
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
504.31
ų
Cell a
6.8825
Å
Cell b
7.3223
Å
Cell c
12.0977
Å
α angle
90.00
°
β angle
124.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZrUS6
Sr
4.00 · 20.0%
Zr
2.00 · 10.0%
U
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-2.1235
eV/atom
Corrected total energy
-138.4309
eV
Raw total energy
-130.4694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
12.4723
Total magnetisation
4.0107
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Sr(ZrS2)4 Sr5(US4)3 U2S3 SrS

Computed at

2024-11-27 05:27:14.392890

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017393515).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017393515
data_agm017393515
_cell_length_a     6.88251
_cell_length_b     7.32227
_cell_length_c     12.09768
_cell_angle_alpha  90.00000
_cell_angle_beta   124.18872
_cell_angle_gamma  90.00000
_cell_volume       504.31384
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.22278 0.57931 0.74869 1.00000
  Sr2 Sr 0.22278 0.92069 0.24869 1.00000
  Sr3 Sr 0.77722 0.42069 0.25131 1.00000
  Sr4 Sr 0.77722 0.07931 0.75131 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  S1 S 0.13474 0.79891 0.94578 1.00000
  S2 S 0.13474 0.70109 0.44578 1.00000
  S3 S 0.86526 0.20109 0.05422 1.00000
  S4 S 0.86526 0.29891 0.55422 1.00000
  S5 S 0.75021 0.80684 0.55390 1.00000
  S6 S 0.75021 0.69316 0.05390 1.00000
  S7 S 0.24979 0.19316 0.44610 1.00000
  S8 S 0.24979 0.30684 0.94610 1.00000
  S9 S 0.34906 0.97314 0.74538 1.00000
  S10 S 0.34906 0.52686 0.24538 1.00000
  S11 S 0.65094 0.02686 0.25462 1.00000
  S12 S 0.65094 0.47314 0.75462 1.00000
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